2-[(E)-3-methylbut-1-enyl]guanidine

C6H13N3 — CID 5386125

IUPAC2-[(E)-3-methylbut-1-enyl]guanidine
SMILESCC(C)/C=C/N=C(N)N
InChIInChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3-5H,1-2H3,(H4,7,8,9)/b4-3+
InChIKeyDYLAPHGDXRIONE-ONEGZZNKSA-N
MW127.19 g/mol
LogP0.43
Rot. Bonds2

About 2-[(E)-3-methylbut-1-enyl]guanidine

2-[(E)-3-methylbut-1-enyl]guanidine (PubChem CID 5386125) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-[(E)-3-methylbut-1-enyl]guanidine.

Molecular Properties

Compound Name2-[(E)-3-methylbut-1-enyl]guanidine
PubChem CID5386125
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name2-[(E)-3-methylbut-1-enyl]guanidine
SMILESCC(C)/C=C/N=C(N)N
InChIInChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3-5H,1-2H3,(H4,7,8,9)/b4-3+
InChIKeyDYLAPHGDXRIONE-ONEGZZNKSA-N
XLogP0.43
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methylbut-1-enyl]guanidine?
The IUPAC name of 2-[(E)-3-methylbut-1-enyl]guanidine (CID 5386125) is 2-[(E)-3-methylbut-1-enyl]guanidine.
What is the SMILES notation for 2-[(E)-3-methylbut-1-enyl]guanidine?
The canonical SMILES for 2-[(E)-3-methylbut-1-enyl]guanidine is CC(C)/C=C/N=C(N)N.
What is the InChIKey of 2-[(E)-3-methylbut-1-enyl]guanidine?
The InChIKey is DYLAPHGDXRIONE-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3-5H,1-2H3,(H4,7,8,9)/b4-3+.
What are the key properties of 2-[(E)-3-methylbut-1-enyl]guanidine?
2-[(E)-3-methylbut-1-enyl]guanidine has a molecular weight of 127.19 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methylbut-1-enyl]guanidine is sourced from PubChem (CID 5386125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).